An unusual Cu/Te hybridization in the Cu0.3ZrTe2 intercalation compound

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10456764" target="_blank" >RIV/00216208:11320/22:10456764 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=FQIvyHvA63" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=FQIvyHvA63</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2022.166580" target="_blank" >10.1016/j.jallcom.2022.166580</a>

Result language
angličtina
Original language name
An unusual Cu/Te hybridization in the Cu0.3ZrTe2 intercalation compound
Original language description
The electronic structure of the novel intercalation compound Cu0.3ZrTe2 was analyzed using the X-ray photoelectron spectroscopy, resonant photoelectron spectroscopy and DFT calculations. The resonant photoemission enhancement of the valence band features of Cu0.3ZrTe2 at the Zr 3pRIGHTWARDS ARROW4d and Cu 3pRIGHTWARDS ARROW3d photo absorption thresholds was studied. The tetrahedral coordination of the Cu atoms by the Te atoms was shown to be responsible for the strong chemical bonding of the Cu atoms within the ZrTe2 lattice through the Cu 3d/Te 5p hybridization. These findings were confirmed by theoretical density of states (DOS) calculations performed for CuxZrTe2 (x = 0.25 and 0.5) with the Cu atoms tetrahedrally and octahedrally coordinated by Te atoms. It was concluded that the substitution of atoms in the CuxTiSe2 system with heavier and polarizable ones (SeRIGHTWARDS ARROWTe, TiRIGHTWARDS ARROWZr), i.e. an increase in the lattice polarizability, destabilizes the octahedral coordination of the Cu atoms by the Se/Te ones. This limits the stability of the phases characterized by quantum states with a charge density wave and superconductivity.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10305 - Fluids and plasma physics (including surface physics)

Project
<a href="/en/project/LM2018116" target="_blank" >LM2018116: Surface Physics Laboratory - Materials Science Beamline</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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